ID: ALA3414764

Max Phase: Preclinical

Molecular Formula: C12H12N2O4

Molecular Weight: 248.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  C/C(=C/C(=O)Nc1cccc(C(N)=O)c1)C(=O)O

Standard InChI:  InChI=1S/C12H12N2O4/c1-7(12(17)18)5-10(15)14-9-4-2-3-8(6-9)11(13)16/h2-6H,1H3,(H2,13,16)(H,14,15)(H,17,18)/b7-5-

Standard InChI Key:  CTKOBEGVTXMWHC-ALCCZGGFSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 248.24

Molecular Weight (Monoisotopic): 248.0797

AlogP: 0.75

#Rotatable Bonds: 4

Polar Surface Area: 109.49

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.69

CX Basic pKa:

CX LogP: 0.64

CX LogD: -2.86

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.68

Np Likeness Score: -0.56

References

1. Ekblad T, Lindgren AE, Andersson CD, Caraballo R, Thorsell AG, Karlberg T, Spjut S, Linusson A, Schüler H, Elofsson M..  (2015)  Towards small molecule inhibitors of mono-ADP-ribosyltransferases.,  95  [PMID:25847771] [10.1016/j.ejmech.2015.03.067]

Source

Source(1):

• Scientific Literature